(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone

C20H20N4O — CID 121150088

IUPAC(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)c1
InChIInChI=1S/C20H20N4O/c1-15-6-5-9-17(12-15)20(25)23-11-10-18(13-23)24-14-19(21-22-24)16-7-3-2-4-8-16/h2-9,12,14,18H,10-11,13H2,1H3
InChIKeyPNRAOZYPJYKDIM-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.34
Rot. Bonds3

About (3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone

(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 121150088) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is (3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID121150088
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)c1
InChIInChI=1S/C20H20N4O/c1-15-6-5-9-17(12-15)20(25)23-11-10-18(13-23)24-14-19(21-22-24)16-7-3-2-4-8-16/h2-9,12,14,18H,10-11,13H2,1H3
InChIKeyPNRAOZYPJYKDIM-UHFFFAOYSA-N
XLogP3.34
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

naphthalen-2-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150080
3-methyl-N-[4-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 121149959
2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986480
(4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150086
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 86264894
(3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757602
(3-phenylmethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150004
(4-methoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149874
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 121150019
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 86264897
(2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149915
(2-ethyl-1,3-benzothiazol-6-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150005

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone (CID 121150088) is (3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone is Cc1cccc(C(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)c1.
What is the InChIKey of (3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is PNRAOZYPJYKDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-15-6-5-9-17(12-15)20(25)23-11-10-18(13-23)24-14-19(21-22-24)16-7-3-2-4-8-16/h2-9,12,14,18H,10-11,13H2,1H3.
What are the key properties of (3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 332.41 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 121150088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).